LiSm6Cd22As

High-Entropy Materials HEA

MP-ID: mp-3292297 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiSm6Cd22As

MP-ID

mp-3292297

Elements

Sites

Density

8.4047

g/cm³

Volume

683.02

Å³

Cell a

9.8852

Cell b

9.8852

Cell c

9.8852

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.66	6.9899	4.0	(1,1,0)
21.08	4.2151	1.2	(2,1,0)
28.56	3.1260	2.0	(2,1,-1)
31.35	2.8536	20.4	(3,1,0)
33.30	2.6904	71.9	(3,2,0)
36.35	2.4713	100.0	(2,0,-2)
38.08	2.3630	7.7	(3,1,-1)
38.64	2.3300	9.5	(3,0,-1)
40.82	2.2104	3.5	(3,-1,2)
40.82	2.2104	4.8	(4,3,1)
42.40	2.1319	2.7	(4,0,1)
42.40	2.1319	8.1	(4,1,0)
42.91	2.1075	3.5	(4,2,0)
42.91	2.1075	1.8	(2,4,0)
46.38	1.9576	2.9	(3,0,-2)
50.12	1.8200	8.1	(4,0,-1)
52.36	1.7475	6.9	(4,4,0)
53.67	1.7079	1.6	(5,2,0)
55.80	1.6475	15.0	(3,0,-3)
57.05	1.6142	10.0	(4,1,-2)
57.05	1.6142	2.8	(1,4,-2)
59.11	1.5630	1.6	(4,2,-2)
60.32	1.5345	3.9	(5,1,-1)
60.32	1.5345	1.3	(4,5,0)

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Energy Properties

Formation Energy/atom

-0.43031

eV/atom

Energy/atom

-21.69036

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6904

eV/atom

Volume/atom

22.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cd · 0.733

Element Family

4d-TM

Solute Fraction

0.267

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7761

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4523

J/mol·K

Ω Parameter

1.3562

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.946%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2579

smaller = more stable mixing

VEC

10.133

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.598

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5598

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfigv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292297

Reference Citation

The crystal structure and related material properties of LiSm6Cd22As were obtained from the Materials Project database (MP-ID: mp-3292297, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LiSm6Cd22As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.88516339
_cell_length_b   9.88516323
_cell_length_c   9.88516295
_cell_angle_alpha   59.99999767
_cell_angle_beta   59.99999822
_cell_angle_gamma   60.00000201
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSm6Cd22As
_chemical_formula_sum   'Li1 Sm6 Cd22 As1'
_cell_volume   683.02488270
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.50000000  0.50000000  0.50000000  1.0
  Sm  Sm1  1  0.79272020  0.79272020  0.20727980  1.0
  Sm  Sm2  1  0.20727980  0.79272020  0.20727980  1.0
  Sm  Sm3  1  0.79272020  0.20727980  0.20727980  1.0
  Sm  Sm4  1  0.20727980  0.20727980  0.79272020  1.0
  Sm  Sm5  1  0.79272020  0.20727980  0.79272020  1.0
  Sm  Sm6  1  0.20727980  0.79272020  0.79272020  1.0
  Cd  Cd7  1  0.83200266  0.83200266  0.50399403  1.0
  Cd  Cd8  1  0.83200266  0.50399403  0.83200266  1.0
  Cd  Cd9  1  0.50399403  0.83200266  0.83200266  1.0
  Cd  Cd10  1  0.83200266  0.83200266  0.83200266  1.0
  Cd  Cd11  1  0.16799734  0.16799734  0.49600597  1.0
  Cd  Cd12  1  0.16799734  0.49600597  0.16799734  1.0
  Cd  Cd13  1  0.49600597  0.16799734  0.16799734  1.0
  Cd  Cd14  1  0.16799734  0.16799734  0.16799734  1.0
  Cd  Cd15  1  0.61766164  0.61766164  0.14701708  1.0
  Cd  Cd16  1  0.61766164  0.14701708  0.61766164  1.0
  Cd  Cd17  1  0.14701708  0.61766164  0.61766164  1.0
  Cd  Cd18  1  0.61766164  0.61766164  0.61766164  1.0
  Cd  Cd19  1  0.38233836  0.38233836  0.85298292  1.0
  Cd  Cd20  1  0.38233836  0.85298292  0.38233836  1.0
  Cd  Cd21  1  0.85298292  0.38233836  0.38233836  1.0
  Cd  Cd22  1  0.38233836  0.38233836  0.38233836  1.0
  Cd  Cd23  1  0.00000000  0.00000000  0.50000000  1.0
  Cd  Cd24  1  0.50000000  0.00000000  0.50000000  1.0
  Cd  Cd25  1  0.00000000  0.50000000  0.50000000  1.0
  Cd  Cd26  1  0.50000000  0.50000000  0.00000000  1.0
  Cd  Cd27  1  0.00000000  0.50000000  0.00000000  1.0
  Cd  Cd28  1  0.50000000  0.00000000  0.00000000  1.0
  As  As29  1  0.00000000  0.00000000  0.00000000  1.0

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